102242663
  -OEChem-10261720023D

 55 54  0     1  0  0  0  0  0999 V2000
    4.1918    2.2034    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -0.7569   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -0.1004    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.6111    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.9411    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -2.2899   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -2.1975    3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -2.9620   -1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.5002    4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -2.3963   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.0555   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.1070    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    1.6307    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7955    1.9743   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    3.0565   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.5379   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -1.0571   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.0377   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    2.2306    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.4570   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.4848    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    2.2051   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.0188   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -2.2913    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.6972    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.8584    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -2.2894    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.6463   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -1.2069   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -1.8651    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.2764    3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -3.9521   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.8344    3.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.4148    3.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.7216    5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.9716   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.3327    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -0.1405    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.5053   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.4705   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.9234   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.3955    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    2.4659    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    3.7962    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    3.6210   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.5640    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -1.4888   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.4876   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.6195   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4380    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    2.2114   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    2.8960    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.7722   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713    1.8809    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845   -1.4260   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KATOYYZUTNAWSA-ZMTMACIGSA-N/SDF?record_type=3d

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])C([H])(O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14-

> <INCHI_KEY>
KATOYYZUTNAWSA-ZMTMACIGSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34602235233397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72081997446193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491227766154946

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087138346993122

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$